==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=19-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 01-NOV-04 1XWG . COMPND 2 MOLECULE: GLUTATHIONE S-TRANSFERASE A1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR E.GRAHN,E.JAKOBSSON,A.GUSTAFSSON,M.NOVOTNY,L.GREHN,B.OLIN, . 434 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 21485.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 304 70.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 10 2.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 18 4.1 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-1), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+0), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+1), SAME NUMBER PER 100 RESIDUES . 20 4.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 39 9.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 201 46.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 11 2.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+5), SAME NUMBER PER 100 RESIDUES . 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 *** HISTOGRAMS OF *** . 0 0 0 0 0 0 2 0 4 0 5 2 0 2 0 2 0 0 0 0 0 0 2 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 PARALLEL BRIDGES PER LADDER . 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 LADDERS PER SHEET . # RESIDUE AA STRUCTURE BP1 BP2 ACC N-H-->O O-->H-N N-H-->O O-->H-N TCO KAPPA ALPHA PHI PSI X-CA Y-CA Z-CA 1 2 A A 0 0 135 0, 0.0 58,-0.0 0, 0.0 2,-0.0 0.000 360.0 360.0 360.0-176.9 76.2 34.9 -12.6 2 3 A E - 0 0 76 1,-0.1 58,-0.3 3,-0.0 3,-0.1 -0.378 360.0-115.5 -59.2 136.2 77.9 36.4 -9.6 3 4 A K - 0 0 96 1,-0.1 26,-0.2 56,-0.1 -1,-0.1 -0.670 43.5 -98.7 -61.8 131.6 80.9 34.4 -8.4 4 5 A P - 0 0 2 0, 0.0 26,-2.6 0, 0.0 2,-0.5 -0.277 37.4-150.6 -55.6 140.7 80.1 33.1 -5.0 5 6 A K E -aB 30 58A 65 53,-1.7 53,-2.4 24,-0.2 2,-0.6 -0.984 4.0-152.9-120.3 119.9 81.7 35.2 -2.2 6 7 A L E -aB 31 57A 1 24,-2.5 26,-2.4 -2,-0.5 2,-0.6 -0.862 4.4-162.0 -98.6 122.0 82.6 33.5 1.1 7 8 A H E +aB 32 56A 5 49,-3.2 49,-1.5 -2,-0.6 2,-0.3 -0.887 39.8 106.1-103.2 118.1 82.7 35.6 4.3 8 9 A Y E -a 33 0A 23 24,-1.2 26,-2.1 -2,-0.6 2,-0.1 -0.964 69.5 -65.5-167.9 175.1 84.7 34.1 7.2 9 10 A F - 0 0 81 -2,-0.3 2,-2.0 24,-0.2 26,-0.1 -0.334 57.9 -98.7 -61.5 154.4 87.8 34.2 9.2 10 11 A N S S+ 0 0 110 24,-0.5 2,-0.3 -2,-0.1 -1,-0.1 -0.580 98.6 81.6 -74.0 74.8 91.2 33.4 7.5 11 12 A A S S- 0 0 14 -2,-2.0 4,-0.2 1,-0.2 193,-0.0 -0.957 89.2-104.7-171.5 161.6 90.9 29.9 8.9 12 13 A R S >> S+ 0 0 33 193,-0.6 4,-1.5 -2,-0.3 3,-1.5 0.995 71.1 120.1 -62.7 -70.1 89.3 26.5 8.3 13 14 A G T 34 S- 0 0 29 1,-0.2 3,-0.4 2,-0.2 4,-0.3 0.048 91.6 -22.2 37.5-129.5 86.5 26.5 11.0 14 15 A R T 34 S+ 0 0 84 1,-0.2 -1,-0.2 2,-0.1 4,-0.2 0.359 135.6 60.1 -91.8 2.9 83.0 26.2 9.7 15 16 A M T <> S+ 0 0 0 -3,-1.5 4,-1.8 -4,-0.2 3,-0.5 0.584 80.4 83.4 -98.5 -19.5 83.8 27.5 6.2 16 17 A E H X S+ 0 0 3 -4,-1.5 4,-2.4 -3,-0.4 5,-0.2 0.874 85.4 55.5 -56.2 -39.0 86.3 24.8 5.1 17 18 A S H > S+ 0 0 25 -4,-0.3 4,-2.0 1,-0.2 -1,-0.2 0.875 108.6 50.4 -68.8 -30.7 83.8 22.2 3.9 18 19 A T H > S+ 0 0 0 -3,-0.5 4,-2.5 2,-0.2 5,-0.3 0.891 107.6 52.1 -68.1 -43.1 82.3 24.8 1.6 19 20 A R H X S+ 0 0 0 -4,-1.8 4,-2.4 1,-0.2 -2,-0.2 0.929 111.8 47.9 -57.6 -49.7 85.7 25.7 0.2 20 21 A W H X S+ 0 0 4 -4,-2.4 4,-2.5 2,-0.2 -2,-0.2 0.915 113.2 46.9 -54.4 -47.6 86.2 21.9 -0.5 21 22 A L H X S+ 0 0 0 -4,-2.0 4,-1.8 2,-0.2 -2,-0.2 0.926 114.4 45.0 -69.4 -43.0 82.8 21.4 -2.1 22 23 A L H <>S+ 0 0 0 -4,-2.5 5,-2.3 1,-0.2 4,-0.3 0.916 115.0 48.7 -64.3 -44.6 83.0 24.5 -4.4 23 24 A A H ><5S+ 0 0 16 -4,-2.4 3,-1.4 -5,-0.3 -2,-0.2 0.913 109.3 52.0 -63.1 -42.9 86.6 23.6 -5.4 24 25 A A H 3<5S+ 0 0 8 -4,-2.5 168,-0.2 1,-0.3 -1,-0.2 0.852 107.8 53.9 -59.9 -34.4 85.6 20.0 -6.1 25 26 A A T 3<5S- 0 0 34 -4,-1.8 -1,-0.3 -5,-0.1 -2,-0.2 0.438 115.4-116.6 -77.6 -7.3 82.8 21.4 -8.4 26 27 A G T < 5 + 0 0 49 -3,-1.4 2,-0.5 -4,-0.3 -3,-0.2 0.702 61.3 156.1 78.4 20.4 85.2 23.5 -10.4 27 28 A V < - 0 0 13 -5,-2.3 2,-0.4 -6,-0.2 -1,-0.2 -0.704 41.5-133.9 -92.6 120.2 83.5 26.7 -9.2 28 29 A E + 0 0 108 -2,-0.5 2,-0.3 -5,-0.0 -1,-0.0 -0.579 36.9 169.5 -64.3 124.4 85.4 29.9 -9.2 29 30 A F - 0 0 29 -2,-0.4 2,-0.3 -26,-0.2 -24,-0.2 -0.921 25.4-140.7-138.5 160.9 84.8 31.8 -5.9 30 31 A E E -a 5 0A 88 -26,-2.6 -24,-2.5 -2,-0.3 2,-0.3 -0.864 12.9-146.9-117.7 158.3 86.2 34.8 -4.0 31 32 A E E -a 6 0A 47 -2,-0.3 2,-0.4 -26,-0.2 -24,-0.2 -0.927 7.4-164.7-124.5 147.0 86.8 35.2 -0.3 32 33 A K E -a 7 0A 121 -26,-2.4 -24,-1.2 -2,-0.3 2,-0.2 -0.954 25.0-141.6-129.9 109.7 86.5 38.3 2.0 33 34 A F E -a 8 0A 51 -2,-0.4 2,-0.8 -26,-0.2 -24,-0.2 -0.517 6.6-138.3 -81.2 140.0 88.2 37.7 5.3 34 35 A I + 0 0 12 -26,-2.1 -24,-0.5 -2,-0.2 3,-0.1 -0.883 33.2 163.3 -88.4 107.5 87.0 38.9 8.7 35 36 A K + 0 0 173 -2,-0.8 2,-0.3 -26,-0.1 -1,-0.1 0.569 56.9 31.6-103.7 -15.7 90.2 40.2 10.4 36 37 A S S > S- 0 0 50 1,-0.1 4,-1.4 0, 0.0 3,-0.4 -0.925 78.6-110.3-139.5 162.9 88.8 42.3 13.2 37 38 A A H > S+ 0 0 79 -2,-0.3 4,-2.5 1,-0.2 5,-0.1 0.855 119.3 59.6 -55.0 -34.5 85.9 42.6 15.6 38 39 A E H > S+ 0 0 156 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.838 99.9 53.3 -67.6 -37.5 84.9 45.6 13.6 39 40 A D H > S+ 0 0 62 -3,-0.4 4,-1.7 2,-0.2 -1,-0.2 0.914 112.1 45.2 -63.8 -44.3 84.6 43.7 10.3 40 41 A L H X S+ 0 0 23 -4,-1.4 4,-2.2 1,-0.2 -2,-0.2 0.907 111.1 53.5 -66.1 -40.5 82.2 41.2 12.0 41 42 A D H X S+ 0 0 71 -4,-2.5 4,-2.9 1,-0.2 -1,-0.2 0.876 106.4 53.2 -64.1 -36.5 80.2 44.1 13.6 42 43 A K H X S+ 0 0 123 -4,-1.8 4,-2.1 2,-0.2 -1,-0.2 0.898 108.6 47.7 -68.5 -43.4 79.8 45.7 10.2 43 44 A L H <>S+ 0 0 19 -4,-1.7 5,-1.7 2,-0.2 6,-0.5 0.907 116.2 46.3 -61.3 -41.3 78.3 42.6 8.5 44 45 A R H ><5S+ 0 0 76 -4,-2.2 3,-1.1 1,-0.2 5,-0.2 0.949 113.9 46.1 -64.5 -50.9 76.0 42.2 11.5 45 46 A N H 3<5S+ 0 0 132 -4,-2.9 -2,-0.2 1,-0.3 -1,-0.2 0.859 108.7 56.1 -63.1 -35.8 74.9 45.8 11.7 46 47 A D T 3<5S- 0 0 79 -4,-2.1 -1,-0.3 -5,-0.2 -2,-0.2 0.484 115.0-113.1 -83.6 -5.1 74.3 46.1 7.9 47 48 A G T < 5S+ 0 0 34 -3,-1.1 -3,-0.2 -4,-0.4 -2,-0.1 0.560 80.6 120.9 95.3 11.2 71.9 43.2 8.0 48 49 A Y < + 0 0 115 -5,-1.7 2,-0.6 1,-0.1 -4,-0.2 0.513 61.1 68.0 -90.6 -5.3 73.8 40.5 6.0 49 50 A L > - 0 0 2 -6,-0.5 3,-1.9 -5,-0.2 -1,-0.1 -0.921 65.8-160.0-117.9 101.6 73.9 37.8 8.8 50 51 A M T 3 S+ 0 0 30 -2,-0.6 -1,-0.1 13,-0.3 14,-0.0 0.874 95.0 24.6 -53.0 -41.4 70.5 36.4 9.6 51 52 A F T 3 S- 0 0 2 2,-0.3 -1,-0.3 297,-0.1 3,-0.1 -0.025 116.2-102.6-112.8 25.8 71.6 35.1 13.0 52 53 A Q S < S+ 0 0 58 -3,-1.9 2,-0.3 1,-0.2 -8,-0.1 0.611 89.5 102.8 65.4 19.4 74.6 37.5 13.6 53 54 A Q - 0 0 67 2,-0.1 -2,-0.3 -10,-0.1 -1,-0.2 -0.901 61.0-108.6-131.3 150.9 77.1 34.8 12.7 54 55 A V S S+ 0 0 18 -2,-0.3 2,-0.2 -3,-0.1 -46,-0.1 -0.795 71.8 92.2-101.0 160.9 79.4 33.8 9.9 55 56 A P + 0 0 9 0, 0.0 11,-0.7 0, 0.0 2,-0.3 0.312 59.1 166.7 -66.8 148.5 79.9 31.7 7.7 56 57 A M E -BC 7 65A 2 -49,-1.5 -49,-3.2 -2,-0.2 2,-0.5 -0.992 17.1-166.0-133.5 135.1 78.0 33.7 5.1 57 58 A V E -BC 6 64A 0 7,-2.8 7,-2.5 -2,-0.3 2,-0.7 -0.983 13.1-147.0-122.3 122.9 78.0 33.0 1.4 58 59 A E E +BC 5 63A 39 -53,-2.4 -53,-1.7 -2,-0.5 2,-0.3 -0.809 39.3 150.7 -80.3 112.6 76.7 35.4 -1.3 59 60 A I E > - C 0 62A 1 3,-1.6 3,-2.4 -2,-0.7 -56,-0.1 -0.980 60.4 -11.0-150.9 133.0 75.4 33.3 -4.0 60 61 A D T 3 S- 0 0 27 -2,-0.3 3,-0.1 -58,-0.3 -1,-0.1 0.880 127.4 -51.3 47.8 46.9 72.6 33.7 -6.6 61 62 A G T 3 S+ 0 0 63 1,-0.2 -1,-0.3 0, 0.0 2,-0.3 0.451 115.1 111.6 74.9 -2.2 71.3 36.9 -4.9 62 63 A M E < -C 59 0A 19 -3,-2.4 -3,-1.6 2,-0.0 2,-0.5 -0.697 61.8-144.3 -98.9 156.0 71.0 35.3 -1.4 63 64 A K E -C 58 0A 71 -2,-0.3 2,-0.5 -5,-0.2 -13,-0.3 -0.866 34.0-165.5-111.0 86.9 73.1 36.0 1.7 64 65 A L E +C 57 0A 1 -7,-2.5 -7,-2.8 -2,-0.5 2,-0.2 -0.655 12.5 178.6 -86.8 122.9 73.1 32.5 2.9 65 66 A V E +C 56 0A 3 -2,-0.5 -9,-0.2 -9,-0.2 4,-0.1 -0.733 44.6 66.0-112.8 171.8 74.2 31.7 6.6 66 67 A Q S >> S- 0 0 27 -11,-0.7 4,-2.1 -2,-0.2 3,-1.1 0.809 74.4-122.8 75.8 110.1 74.4 28.3 8.4 67 68 A E H 3> S+ 0 0 39 1,-0.3 4,-2.6 2,-0.2 5,-0.2 0.843 110.5 52.5 -45.1 -46.5 77.0 25.9 7.0 68 69 A R H 3> S+ 0 0 57 1,-0.2 4,-1.9 2,-0.2 -1,-0.3 0.835 109.3 48.4 -69.1 -34.7 74.4 23.1 6.3 69 70 A A H <> S+ 0 0 0 -3,-1.1 4,-1.9 2,-0.2 -1,-0.2 0.908 112.7 48.2 -66.9 -45.0 72.2 25.5 4.3 70 71 A I H X S+ 0 0 1 -4,-2.1 4,-2.6 2,-0.2 5,-0.2 0.945 114.4 46.2 -55.8 -50.6 75.1 26.7 2.2 71 72 A L H X S+ 0 0 11 -4,-2.6 4,-2.6 1,-0.2 5,-0.2 0.888 110.2 51.8 -68.1 -40.7 76.3 23.2 1.5 72 73 A N H X S+ 0 0 11 -4,-1.9 4,-1.8 -5,-0.2 -1,-0.2 0.890 113.1 46.2 -61.2 -42.7 72.9 21.8 0.6 73 74 A Y H X S+ 0 0 10 -4,-1.9 4,-2.7 2,-0.2 5,-0.2 0.963 114.2 46.5 -68.0 -51.2 72.3 24.6 -1.9 74 75 A I H X S+ 0 0 0 -4,-2.6 4,-2.1 1,-0.2 6,-0.2 0.914 111.2 52.8 -56.2 -44.0 75.8 24.3 -3.5 75 76 A A H <>S+ 0 0 0 -4,-2.6 5,-3.3 1,-0.2 6,-0.5 0.900 113.6 42.4 -62.7 -42.6 75.5 20.5 -3.7 76 77 A S H ><5S+ 0 0 28 -4,-1.8 3,-1.4 4,-0.2 -1,-0.2 0.922 112.1 53.6 -67.1 -43.1 72.2 20.7 -5.6 77 78 A K H 3<5S+ 0 0 69 -4,-2.7 -2,-0.2 1,-0.3 -1,-0.2 0.871 116.2 38.4 -62.6 -37.3 73.2 23.5 -7.8 78 79 A Y T 3<5S- 0 0 66 -4,-2.1 -1,-0.3 -5,-0.2 -2,-0.2 0.125 115.4-107.8-106.2 21.0 76.3 21.7 -9.0 79 80 A N T < 5S+ 0 0 128 -3,-1.4 -3,-0.2 1,-0.1 3,-0.2 0.823 83.2 122.2 60.5 40.6 74.8 18.1 -9.2 80 81 A L < + 0 0 13 -5,-3.3 74,-2.8 -6,-0.2 75,-0.3 0.054 53.9 77.8-113.6 21.7 76.6 16.7 -6.2 81 82 A Y S S- 0 0 4 -6,-0.5 3,-0.2 1,-0.4 -1,-0.1 -0.018 101.3-105.1-123.8 30.1 73.5 15.7 -4.3 82 83 A G - 0 0 35 70,-0.2 -1,-0.4 -3,-0.2 3,-0.1 -0.120 35.3 -84.6 73.7-171.2 72.5 12.6 -6.1 83 84 A K S S+ 0 0 152 1,-0.1 2,-0.3 -3,-0.1 -1,-0.2 0.565 95.6 14.1-116.3 -9.9 69.7 12.1 -8.6 84 85 A D S > S- 0 0 73 -3,-0.2 4,-2.3 1,-0.0 3,-0.4 -0.945 85.0 -85.1-154.9 175.4 66.6 11.5 -6.5 85 86 A I H > S+ 0 0 50 -2,-0.3 4,-1.7 1,-0.2 205,-0.1 0.813 122.4 49.7 -53.2 -41.5 65.0 11.6 -3.0 86 87 A K H > S+ 0 0 99 2,-0.2 4,-1.7 1,-0.2 -1,-0.2 0.864 109.5 50.4 -72.3 -35.3 66.3 8.2 -1.9 87 88 A E H > S+ 0 0 27 -3,-0.4 4,-2.8 2,-0.2 -2,-0.2 0.900 109.6 52.0 -67.7 -39.6 69.9 9.0 -3.0 88 89 A R H X S+ 0 0 58 -4,-2.3 4,-2.9 1,-0.2 -2,-0.2 0.838 105.6 56.4 -60.5 -37.6 69.7 12.2 -1.1 89 90 A A H X S+ 0 0 2 -4,-1.7 4,-2.3 2,-0.2 -2,-0.2 0.917 110.5 42.4 -58.1 -45.7 68.6 10.1 2.0 90 91 A L H X S+ 0 0 60 -4,-1.7 4,-2.7 2,-0.2 5,-0.2 0.961 115.9 49.7 -65.2 -49.4 71.8 7.9 1.8 91 92 A I H X S+ 0 0 0 -4,-2.8 4,-3.0 1,-0.2 5,-0.2 0.930 112.2 47.8 -52.8 -46.2 73.9 11.0 1.1 92 93 A D H X S+ 0 0 6 -4,-2.9 4,-2.2 1,-0.2 5,-0.2 0.895 111.4 50.1 -67.0 -39.1 72.3 12.8 4.1 93 94 A M H X S+ 0 0 13 -4,-2.3 4,-1.6 2,-0.2 -1,-0.2 0.930 114.3 45.5 -60.2 -48.7 72.8 9.8 6.4 94 95 A Y H X S+ 0 0 19 -4,-2.7 4,-2.1 1,-0.2 -2,-0.2 0.926 114.8 45.5 -62.2 -48.1 76.4 9.5 5.4 95 96 A I H X S+ 0 0 10 -4,-3.0 4,-2.7 -5,-0.2 -1,-0.2 0.820 107.7 56.1 -75.5 -24.6 77.2 13.2 5.7 96 97 A E H X S+ 0 0 14 -4,-2.2 4,-2.0 -5,-0.2 -1,-0.2 0.890 108.6 49.4 -72.1 -35.1 75.5 13.7 9.0 97 98 A G H X S+ 0 0 0 -4,-1.6 4,-2.1 -5,-0.2 5,-0.2 0.938 111.0 49.3 -62.3 -46.2 77.7 11.0 10.5 98 99 A I H X S+ 0 0 13 -4,-2.1 4,-3.0 1,-0.2 -2,-0.2 0.917 110.8 50.7 -58.5 -43.5 80.7 12.7 9.0 99 100 A A H X S+ 0 0 32 -4,-2.7 4,-2.3 2,-0.2 -1,-0.2 0.872 107.1 53.3 -66.4 -35.6 79.6 16.0 10.5 100 101 A D H X S+ 0 0 46 -4,-2.0 4,-1.4 2,-0.2 -1,-0.2 0.938 115.1 40.3 -63.5 -46.5 79.1 14.4 14.0 101 102 A L H X S+ 0 0 1 -4,-2.1 4,-1.8 1,-0.2 3,-0.3 0.943 115.1 53.1 -64.0 -46.8 82.7 13.0 13.9 102 103 A G H X S+ 0 0 24 -4,-3.0 4,-2.8 1,-0.2 -2,-0.2 0.846 104.6 55.2 -55.9 -39.5 84.0 16.3 12.3 103 104 A E H X S+ 0 0 66 -4,-2.3 4,-1.8 1,-0.2 -1,-0.2 0.885 105.2 52.9 -67.0 -38.2 82.4 18.3 15.1 104 105 A M H X S+ 0 0 27 -4,-1.4 4,-1.0 -3,-0.3 -1,-0.2 0.919 113.5 42.5 -59.6 -46.2 84.3 16.3 17.8 105 106 A I H < S+ 0 0 27 -4,-1.8 3,-0.5 1,-0.2 -2,-0.2 0.902 110.7 56.8 -68.4 -41.8 87.6 17.0 16.1 106 107 A L H < S+ 0 0 68 -4,-2.8 4,-0.2 1,-0.2 -1,-0.2 0.857 113.8 39.8 -53.1 -40.2 86.7 20.6 15.4 107 108 A L H >< S+ 0 0 70 -4,-1.8 3,-0.6 1,-0.2 -1,-0.2 0.575 86.4 95.6 -93.3 -13.5 86.1 21.3 19.1 108 109 A L G >< S+ 0 0 10 -4,-1.0 3,-1.1 -3,-0.5 -1,-0.2 0.833 83.0 53.7 -47.6 -43.2 89.0 19.2 20.6 109 110 A P G 3 S+ 0 0 97 0, 0.0 -1,-0.2 0, 0.0 -2,-0.1 0.877 105.8 50.7 -61.4 -41.9 91.4 22.3 20.9 110 111 A V G < S+ 0 0 111 -3,-0.6 -2,-0.2 -4,-0.2 -3,-0.1 0.204 86.7 114.0 -88.3 16.4 89.0 24.5 22.9 111 112 A C S < S- 0 0 23 -3,-1.1 5,-0.0 -4,-0.2 -3,-0.0 -0.474 83.1 -94.8 -68.5 151.5 88.4 21.6 25.4 112 113 A P >> - 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0 0 31 70,-0.2 -1,-0.4 -3,-0.2 -3,-0.1 0.036 35.8 -81.7 77.8 174.3 59.7 24.3 -0.9 297 84 B K S S+ 0 0 161 -3,-0.1 2,-0.3 1,-0.1 -1,-0.1 0.666 101.4 2.1 -92.6 -19.4 59.2 24.4 -4.6 298 85 B D S > S- 0 0 77 -3,-0.1 4,-2.2 1,-0.0 3,-0.3 -0.919 86.4 -83.8-158.9 178.1 62.8 24.7 -5.9 299 86 B I H > S+ 0 0 66 -2,-0.3 4,-1.7 1,-0.2 5,-0.1 0.770 122.4 55.8 -72.8 -25.5 66.4 24.8 -4.6 300 87 B K H > S+ 0 0 101 2,-0.2 4,-1.6 1,-0.2 -1,-0.2 0.893 109.5 45.5 -68.2 -39.9 66.3 28.5 -3.8 301 88 B E H > S+ 0 0 30 -3,-0.3 4,-2.5 2,-0.2 -2,-0.2 0.891 111.6 54.3 -66.8 -35.7 63.2 28.2 -1.6 302 89 B R H X S+ 0 0 19 -4,-2.2 4,-3.1 1,-0.2 -2,-0.2 0.870 103.8 55.7 -64.0 -36.6 65.0 25.1 0.0 303 90 B A H X S+ 0 0 1 -4,-1.7 4,-2.2 2,-0.2 -1,-0.2 0.896 109.4 45.6 -63.1 -41.2 68.0 27.3 0.7 304 91 B L H X S+ 0 0 54 -4,-1.6 4,-2.4 2,-0.2 -2,-0.2 0.933 113.4 49.3 -67.2 -44.8 65.8 29.8 2.6 305 92 B I H X S+ 0 0 0 -4,-2.5 4,-3.0 1,-0.2 5,-0.3 0.949 112.3 48.7 -56.8 -48.6 64.1 27.0 4.5 306 93 B D H X S+ 0 0 2 -4,-3.1 4,-2.0 1,-0.2 -1,-0.2 0.892 109.6 51.5 -59.9 -44.2 67.4 25.4 5.4 307 94 B M H X S+ 0 0 13 -4,-2.2 4,-1.5 -5,-0.2 -1,-0.2 0.967 114.5 43.1 -58.3 -46.7 68.8 28.7 6.6 308 95 B Y H X S+ 0 0 19 -4,-2.4 4,-2.2 1,-0.2 3,-0.2 0.943 115.1 47.4 -65.8 -44.9 65.8 29.3 8.9 309 96 B I H X S+ 0 0 9 -4,-3.0 4,-2.6 1,-0.2 -1,-0.2 0.757 107.0 56.9 -75.8 -24.2 65.6 25.8 10.3 310 97 B E H X S+ 0 0 11 -4,-2.0 4,-1.9 -5,-0.3 -1,-0.2 0.863 107.5 48.8 -73.2 -33.4 69.3 25.5 11.0 311 98 B G H X S+ 0 0 0 -4,-1.5 4,-2.2 -3,-0.2 5,-0.2 0.940 111.6 49.2 -62.3 -45.7 68.9 28.6 13.2 312 99 B I H X S+ 0 0 12 -4,-2.2 4,-3.4 1,-0.2 -2,-0.2 0.934 110.2 52.5 -58.0 -44.4 65.9 27.0 14.9 313 100 B A H X S+ 0 0 30 -4,-2.6 4,-2.4 1,-0.2 -1,-0.2 0.864 105.8 53.6 -59.7 -40.6 68.1 23.8 15.4 314 101 B D H X S+ 0 0 50 -4,-1.9 4,-1.7 2,-0.2 -1,-0.2 0.933 115.0 39.6 -62.5 -44.5 70.9 25.8 17.0 315 102 B L H X S+ 0 0 0 -4,-2.2 4,-2.1 1,-0.2 -2,-0.2 0.945 114.0 53.9 -72.9 -44.6 68.4 27.3 19.6 316 103 B G H X S+ 0 0 25 -4,-3.4 4,-2.7 -5,-0.2 -2,-0.2 0.868 106.2 54.6 -54.9 -34.9 66.6 24.0 19.9 317 104 B E H X S+ 0 0 66 -4,-2.4 4,-2.3 2,-0.2 -1,-0.2 0.928 106.1 50.2 -66.8 -44.8 69.9 22.3 20.7 318 105 B M H X S+ 0 0 43 -4,-1.7 4,-0.6 1,-0.2 -1,-0.2 0.909 114.5 45.0 -57.8 -44.9 70.7 24.8 23.5 319 106 B I H >< S+ 0 0 29 -4,-2.1 3,-0.8 2,-0.2 -2,-0.2 0.903 111.3 52.9 -66.8 -42.9 67.3 24.2 25.1 320 107 B L H 3< S+ 0 0 69 -4,-2.7 -2,-0.2 1,-0.2 -1,-0.2 0.897 112.2 44.8 -59.8 -43.0 67.5 20.3 24.6 321 108 B L H >< S+ 0 0 76 -4,-2.3 3,-2.0 1,-0.2 4,-0.4 0.547 85.0 95.5 -82.3 -6.6 70.9 20.2 26.4 322 109 B L G X< S+ 0 0 11 -3,-0.8 3,-1.9 -4,-0.6 -1,-0.2 0.914 79.7 56.9 -54.0 -49.5 69.9 22.5 29.3 323 110 B P G 3 S+ 0 0 57 0, 0.0 -1,-0.3 0, 0.0 -2,-0.1 0.581 110.9 43.7 -55.5 -15.3 68.9 19.5 31.6 324 111 B V G < S+ 0 0 60 -3,-2.0 -2,-0.2 -4,-0.1 -3,-0.1 0.214 84.0 126.4-113.4 11.6 72.4 18.0 31.3 325 112 B C S < S- 0 0 21 -3,-1.9 5,-0.1 -4,-0.4 -3,-0.0 -0.444 80.3 -94.1 -61.6 136.8 74.2 21.3 31.7 326 113 B P >> - 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0 0 38 -4,-2.8 3,-1.6 -5,-0.1 4,-0.3 -0.724 53.9-156.2-166.3 108.3 59.6 31.4 30.0 385 172 B S T 3 S+ 0 0 88 -4,-0.3 3,-0.4 1,-0.3 4,-0.1 0.626 90.3 64.9 -69.8 -14.5 56.2 32.6 28.6 386 173 B S T > S+ 0 0 59 1,-0.2 3,-1.3 2,-0.1 4,-0.3 0.638 78.5 82.9 -79.7 -16.1 57.2 36.2 28.5 387 174 B L T < S+ 0 0 3 -3,-1.6 3,-0.4 1,-0.3 -1,-0.2 0.833 93.0 45.7 -63.9 -33.7 59.9 35.8 25.8 388 175 B I T > S+ 0 0 32 -3,-0.4 3,-2.5 -4,-0.3 -1,-0.3 0.575 84.3 98.9 -81.5 -9.9 57.5 36.0 22.9 389 176 B S T < S+ 0 0 76 -3,-1.3 -1,-0.2 1,-0.3 -2,-0.1 0.759 82.0 47.6 -59.1 -29.8 55.6 39.0 24.2 390 177 B S T 3 S+ 0 0 93 -3,-0.4 -1,-0.3 -4,-0.3 -2,-0.1 0.218 98.3 77.4 -91.0 11.9 57.3 41.6 22.1 391 178 B F <> + 0 0 25 -3,-2.5 4,-1.8 1,-0.1 3,-0.4 -0.668 51.6 171.2-126.6 73.9 57.0 39.6 18.9 392 179 B P H > S+ 0 0 79 0, 0.0 4,-2.0 0, 0.0 -1,-0.1 0.821 77.4 53.6 -49.0 -41.2 53.4 40.0 17.6 393 180 B L H > S+ 0 0 65 2,-0.2 4,-2.4 1,-0.2 5,-0.1 0.851 108.3 49.9 -72.9 -35.0 54.0 38.2 14.2 394 181 B L H > S+ 0 0 0 -3,-0.4 4,-2.6 2,-0.2 -1,-0.2 0.891 110.2 51.0 -64.0 -41.4 55.5 35.1 15.9 395 182 B K H X S+ 0 0 107 -4,-1.8 4,-2.1 -7,-0.2 -2,-0.2 0.920 111.9 48.4 -58.8 -42.1 52.5 35.0 18.2 396 183 B A H X S+ 0 0 36 -4,-2.0 4,-2.4 1,-0.2 -2,-0.2 0.897 110.2 49.9 -69.9 -38.3 50.2 35.2 15.2 397 184 B L H X S+ 0 0 0 -4,-2.4 4,-2.9 2,-0.2 5,-0.3 0.941 108.9 53.3 -63.7 -45.9 52.1 32.5 13.4 398 185 B K H X S+ 0 0 28 -4,-2.6 4,-2.5 1,-0.2 -2,-0.2 0.934 111.4 46.0 -51.6 -45.7 51.9 30.2 16.4 399 186 B T H X S+ 0 0 88 -4,-2.1 4,-1.0 2,-0.2 -1,-0.2 0.937 114.4 46.7 -67.9 -44.2 48.1 30.7 16.5 400 187 B R H >< S+ 0 0 81 -4,-2.4 3,-0.6 1,-0.2 4,-0.5 0.935 116.0 43.4 -65.8 -48.3 47.6 30.1 12.8 401 188 B I H >< S+ 0 0 0 -4,-2.9 3,-1.2 1,-0.2 6,-0.2 0.909 110.0 56.9 -66.2 -38.0 49.8 27.0 12.6 402 189 B S H 3< S+ 0 0 13 -4,-2.5 -1,-0.2 -5,-0.3 -2,-0.2 0.715 105.4 53.9 -64.6 -22.2 48.3 25.6 15.8 403 190 B N T << S+ 0 0 86 -4,-1.0 -1,-0.2 -3,-0.6 -2,-0.2 0.479 76.5 111.3 -92.5 -4.8 44.8 25.8 14.2 404 191 B L S <> S- 0 0 38 -3,-1.2 4,-3.1 -4,-0.5 3,-0.5 -0.545 80.6-117.8 -64.0 134.2 45.7 23.8 11.1 405 192 B P H > S+ 0 0 106 0, 0.0 4,-2.3 0, 0.0 5,-0.2 0.811 109.4 45.3 -44.7 -51.1 43.7 20.6 11.4 406 193 B T H > S+ 0 0 49 -168,-0.2 4,-1.7 2,-0.2 -167,-0.1 0.858 118.6 42.9 -64.7 -38.3 46.6 18.1 11.5 407 194 B V H > S+ 0 0 2 -3,-0.5 4,-2.1 -6,-0.2 -1,-0.2 0.877 111.8 54.2 -74.7 -36.7 48.6 20.3 14.0 408 195 B K H X S+ 0 0 100 -4,-3.1 4,-1.1 1,-0.2 -2,-0.2 0.925 109.8 48.4 -64.7 -38.9 45.5 21.0 16.1 409 196 B K H < S+ 0 0 130 -4,-2.3 -1,-0.2 -5,-0.2 3,-0.2 0.882 111.6 50.2 -66.3 -41.2 44.9 17.2 16.3 410 197 B F H < S+ 0 0 4 -4,-1.7 7,-0.4 1,-0.2 -1,-0.2 0.820 109.1 50.7 -65.6 -33.1 48.5 16.7 17.3 411 198 B L H < S+ 0 0 26 -4,-2.1 -1,-0.2 -9,-0.2 -2,-0.2 0.710 94.3 93.6 -79.6 -20.3 48.4 19.4 20.0 412 199 B Q S >< S- 0 0 98 -4,-1.1 3,-1.5 -3,-0.2 5,-0.2 -0.408 93.6 -84.9 -73.9 153.0 45.2 17.8 21.6 413 200 B P T 3 S+ 0 0 132 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 -0.140 111.9 36.3 -50.1 144.3 45.4 15.4 24.5 414 201 B G T 3 S+ 0 0 88 1,-0.3 -4,-0.1 3,-0.1 -3,-0.1 0.235 84.2 116.8 95.5 -15.0 45.9 11.8 23.2 415 202 B S S < S- 0 0 32 -3,-1.5 -1,-0.3 -5,-0.2 -5,-0.1 -0.295 83.1 -97.6 -76.6 174.3 48.2 12.2 20.2 416 203 B P S S+ 0 0 45 0, 0.0 -1,-0.1 0, 0.0 -183,-0.1 0.494 80.7 129.7 -69.5 -3.1 51.8 10.8 20.0 417 204 B R - 0 0 83 -7,-0.4 -3,-0.1 -5,-0.2 -191,-0.1 -0.241 54.7-132.2 -52.6 135.3 53.2 14.3 21.2 418 205 B K - 0 0 14 1,-0.1 3,-0.1 -193,-0.1 -1,-0.1 -0.635 9.2-121.6-101.1 148.2 55.6 13.8 24.1 419 206 B P - 0 0 88 0, 0.0 -193,-0.5 0, 0.0 3,-0.1 -0.333 43.4 -77.6 -75.7 167.5 55.8 15.6 27.4 420 207 B P - 0 0 70 0, 0.0 2,-0.3 0, 0.0 -41,-0.0 -0.290 55.3 -99.8 -58.1 146.8 58.8 17.6 28.7 421 208 B M - 0 0 79 -3,-0.1 2,-0.2 4,-0.1 -196,-0.1 -0.566 42.1-165.8 -71.1 127.6 61.6 15.5 30.1 422 209 B D > - 0 0 96 -2,-0.3 4,-1.6 -3,-0.1 -1,-0.0 -0.497 41.1 -91.3 -99.8-177.6 61.5 15.3 33.9 423 210 B E H > S+ 0 0 143 2,-0.2 4,-1.8 -2,-0.2 5,-0.2 0.875 125.5 55.7 -65.7 -34.0 64.3 14.1 36.2 424 211 B K H > S+ 0 0 170 1,-0.2 4,-2.1 2,-0.2 3,-0.4 0.972 107.1 46.3 -58.6 -58.7 62.8 10.5 36.0 425 212 B S H > S+ 0 0 25 1,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.834 109.7 58.3 -55.3 -33.6 62.9 10.2 32.2 426 213 B L H X S+ 0 0 10 -4,-1.6 4,-1.8 2,-0.2 -1,-0.2 0.906 106.5 44.3 -66.8 -44.9 66.4 11.6 32.3 427 214 B E H X S+ 0 0 99 -4,-1.8 4,-2.0 -3,-0.4 -1,-0.2 0.859 109.8 57.3 -68.4 -35.8 67.9 8.9 34.5 428 215 B E H X S+ 0 0 78 -4,-2.1 4,-1.7 2,-0.2 -2,-0.2 0.867 107.0 49.0 -57.4 -39.3 66.0 6.2 32.5 429 216 B A H X S+ 0 0 18 -4,-1.7 4,-2.6 2,-0.2 5,-0.4 0.896 107.7 54.3 -65.8 -42.2 67.9 7.6 29.4 430 217 B R H X>S+ 0 0 82 -4,-1.8 5,-1.3 1,-0.2 4,-1.0 0.880 107.9 51.2 -55.9 -41.2 71.1 7.3 31.4 431 218 B K H <5S+ 0 0 118 -4,-2.0 -1,-0.2 3,-0.2 -2,-0.2 0.921 118.5 34.5 -63.5 -47.2 70.4 3.7 32.1 432 219 B I H <5S+ 0 0 2 -4,-1.7 -2,-0.2 1,-0.2 -3,-0.1 0.942 120.5 44.6 -77.2 -54.3 69.7 2.7 28.4 433 220 B F H <5S- 0 0 114 -4,-2.6 -1,-0.2 -5,-0.2 -3,-0.2 0.676 106.0-128.2 -62.9 -21.7 72.2 5.0 26.6 434 221 B R T <5 0 0 153 -4,-1.0 -3,-0.2 -5,-0.4 -4,-0.1 0.929 360.0 360.0 65.1 52.6 74.9 4.0 29.2 435 222 B F < 0 0 127 -5,-1.3 -5,-0.1 -6,-0.2 -1,-0.1 -0.041 360.0 360.0-147.1 360.0 76.0 7.5 30.2